CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193639_p7 (2536151)

Formula C₂₂H₃₀N₄O₂

MW 382.5

InChIKey LLPMYOBLKXBYRR-HZAMIDRYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.3556

PSA 55.13

MR 118.382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.26677

PM7_Total_Energy_ev -4427.04715

PM7_Electronic_Energy_ev -36362.78976

PM7_Dipole_Debye 26.64079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.051

PM7_LUMO_Energy_ev -6.008

PM7_COSMO_Area_square_ang 434.72

PM7_COSMO_Volue_cubic_ang 484.69

PM7_Electron_Affinity_ev 6.008

PM7_Ionization_Energy_ev 13.051

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -9.5295

PM7_Electronigativity_ev 9.5295

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 12.893847827630271

OPENEYE_Name 2-(2,4-dimethoxyphenyl)-~{N}-(3-pyrrolidin-1-ium-1-ylpropyl)imidazo[1,2-a]pyridin-1-ium-7-amine

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)NCCC[NH+]4CCCC4)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)NCCC[NH+]1CCCC1

InChI 1/C22H28N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23H,3-5,9-12H2,1-2H3/p+2/fC22H30N4O2/h24-25H/q+2

InChI_3D 1S/C22H29N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23-24H,3-5,9-12H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,14,15,20,2,1,11,22,16,17,21,12,10,3,4,13,6,5,8,7,9,26,23,25,24,27,28/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;;s20;s20;s8d9;s4s9s12;s16s17s21;s13s22;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s23;s25;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-2.2636,-7.0672,0;-1.5199,-7.7379,0;-1.8538,-6.1551,0;-.6509,-7.2399,0;7.7871,.3782,0;4.7911,-3.1075,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8587,-6.257,0;-.8653,-1.507,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-2.5582,-7.4712,0;-2.696,-6.8161,0;-1.227,-8.1431,0;-1.892,-8.0719,0;-2.3292,-6,0;-1.7502,-5.666,0;-.1751,-7.0863,0;-.4487,-7.6972,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;4.3588,-3.3588,0;5.2233,-2.8562,0;5.0424,-3.5398,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;-.3614,-6.2047,0;

Duplicates CHEMBL5193639_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p7.sdf

Formula	C₂₂H₃₀N₄O₂
MW	382.5
InChIKey	LLPMYOBLKXBYRR-HZAMIDRYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.3556
PSA	55.13
MR	118.382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.26677
PM7_Total_Energy_ev	-4427.04715
PM7_Electronic_Energy_ev	-36362.78976
PM7_Dipole_Debye	26.64079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.051
PM7_LUMO_Energy_ev	-6.008
PM7_COSMO_Area_square_ang	434.72
PM7_COSMO_Volue_cubic_ang	484.69
PM7_Electron_Affinity_ev	6.008
PM7_Ionization_Energy_ev	13.051
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-9.5295
PM7_Electronigativity_ev	9.5295
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	12.893847827630271
OPENEYE_Name	2-(2,4-dimethoxyphenyl)-~{N}-(3-pyrrolidin-1-ium-1-ylpropyl)imidazo[1,2-a]pyridin-1-ium-7-amine
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)NCCC[NH+]4CCCC4)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1cn2c([nH]1)cc(cc2)NCCC[NH+]1CCCC1
InChI	1/C22H28N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23H,3-5,9-12H2,1-2H3/p+2/fC22H30N4O2/h24-25H/q+2
InChI_3D	1S/C22H29N4O2/c1-27-18-6-7-19(21(15-18)28-2)20-16-26-13-8-17(14-22(26)24-20)23-9-5-12-25-10-3-4-11-25/h6-8,13-16,23-24H,3-5,9-12H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,14,15,20,2,1,11,22,16,17,21,12,10,3,4,13,6,5,8,7,9,26,23,25,24,27,28/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;;s20;s20;s8d9;s4s9s12;s16s17s21;s13s22;s6s18;s7s19;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s23;s25;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-2.2636,-7.0672,0;-1.5199,-7.7379,0;-1.8538,-6.1551,0;-.6509,-7.2399,0;7.7871,.3782,0;4.7911,-3.1075,0;-.8625,-3.507,0;-.8611,-4.507,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;-.8587,-6.257,0;-.8653,-1.507,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-2.5582,-7.4712,0;-2.696,-6.8161,0;-1.227,-8.1431,0;-1.892,-8.0719,0;-2.3292,-6,0;-1.7502,-5.666,0;-.1751,-7.0863,0;-.4487,-7.6972,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;4.3588,-3.3588,0;5.2233,-2.8562,0;5.0424,-3.5398,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;2.8483,-1.7939,0;-.3614,-6.2047,0;
Duplicates	CHEMBL5193639_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193639_p7.sdf